#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3br8 s LEU 2 N 0.00 2.08 -0.14 4.03 2.96 -1.04 -4.79 118.68 121.78 3br8 s LEU 2 Ca 0.00 -0.42 -0.00 0.00 -0.22 0.00 0.00 54.13 53.48 3br8 s LEU 2 Cb 0.00 0.22 -0.01 0.00 0.50 0.00 0.00 46.19 46.90 3br8 s LEU 2 CO 0.00 -0.31 -0.13 -1.58 -1.32 0.00 0.00 176.35 173.02 3br8 s GLN 3 N -1.41 3.36 -0.11 1.98 0.74 0.19 -1.98 119.66 122.43 3br8 s GLN 3 Ca -0.15 -0.69 -0.03 0.00 0.05 0.00 0.00 55.36 54.54 3br8 s GLN 3 Cb -0.09 -2.67 -0.03 0.00 1.10 0.00 0.00 33.01 31.32 3br8 s GLN 3 CO -0.00 0.14 0.01 0.71 -0.55 0.00 0.00 175.29 175.60 3br8 s TYR 4 N 0.53 3.16 -0.33 1.67 4.12 0.66 -1.35 117.35 125.82 3br8 s TYR 4 Ca -0.08 0.10 -0.10 0.00 0.02 0.00 0.00 57.07 57.00 3br8 s TYR 4 Cb -0.16 -1.87 -0.00 0.00 -1.52 0.00 0.00 41.96 38.42 3br8 s TYR 4 CO 0.04 0.34 0.17 1.03 0.02 0.00 0.00 175.55 177.15 3br8 s ARG 5 N -0.48 3.23 -0.13 -0.62 0.52 0.27 -1.35 118.95 120.40 3br8 s ARG 5 Ca 0.09 -0.79 0.01 0.00 -0.52 0.00 0.00 55.73 54.51 3br8 s ARG 5 Cb -0.12 -3.63 -0.01 0.00 0.52 0.00 0.00 34.95 31.72 3br8 s ARG 5 CO 0.02 -0.48 -0.17 0.42 0.02 0.00 0.00 175.30 175.11 3br8 s ILE 6 N 1.61 2.65 -0.15 1.52 1.01 0.37 -1.23 121.20 126.97 3br8 s ILE 6 Ca 0.04 -0.80 0.01 0.00 0.00 0.00 0.00 60.65 59.90 3br8 s ILE 6 Cb -0.18 -2.08 0.00 0.00 0.01 0.00 0.00 42.46 40.21 3br8 s ILE 6 CO 0.07 0.53 -0.17 -0.63 0.00 0.00 0.00 174.94 174.74 3br8 s ILE 7 N 0.46 2.53 -0.11 2.92 1.01 -0.31 -0.54 121.20 127.16 3br8 s ILE 7 Ca -0.12 -0.82 -0.01 0.00 0.00 0.00 0.00 60.65 59.70 3br8 s ILE 7 Cb -0.16 -2.06 -0.03 0.00 0.01 0.00 0.00 42.46 40.22 3br8 s ILE 7 CO 0.05 0.52 -0.06 -0.69 0.00 0.00 0.00 174.94 174.77 3br8 s VAL 8 N 0.80 3.76 0.25 2.92 1.01 0.01 -1.26 120.40 127.89 3br8 s VAL 8 Ca -0.06 -0.43 0.07 0.00 0.00 0.00 0.00 61.98 61.55 3br8 s VAL 8 Cb -0.15 -2.58 -0.05 0.00 0.00 0.00 0.00 36.38 33.59 3br8 s VAL 8 CO -0.00 0.55 -0.09 -0.62 0.00 0.00 0.00 175.10 174.95 3br8 s ASP 9 N -0.29 2.63 0.00 3.32 2.15 -0.27 -1.34 116.67 122.88 3br8 s ASP 9 Ca 0.04 -1.13 0.00 0.00 0.43 0.00 0.00 52.55 51.89 3br8 s ASP 9 Cb -0.13 -0.14 0.00 0.00 -0.30 0.00 0.00 42.92 42.35 3br8 s ASP 9 CO 0.02 -0.29 0.00 0.61 -0.17 0.00 0.00 175.17 175.34 3br8 n GLY 10 N -0.50 0.48 3.43 2.66 0.00 -1.26 -0.57 105.19 109.43 3br8 n GLY 10 Ca -0.06 -1.66 -0.44 0.00 0.00 0.00 0.00 46.02 43.85 3br8 n GLY 10 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 3br8 s ARG 11 N -1.30 3.82 -0.01 1.61 3.52 -0.04 -4.77 118.95 121.77 3br8 s ARG 11 Ca 0.00 -2.27 0.02 0.00 -0.13 0.00 0.00 55.73 53.35 3br8 s ARG 11 Cb 0.00 -4.86 0.03 0.00 -1.56 0.00 0.00 34.95 28.56 3br8 s ARG 11 CO 0.00 -1.65 0.81 1.33 -0.81 0.00 0.00 175.30 174.98 3br8 n VAL 12 N 4.72 0.57 -4.28 7.11 0.24 -1.26 -1.29 118.33 124.14 3br8 n VAL 12 Ca 0.27 -0.61 -0.22 0.00 -2.04 0.00 0.00 64.34 61.74 3br8 n VAL 12 Cb 0.46 0.63 -0.12 0.00 -1.47 0.00 0.00 33.84 33.34 3br8 n VAL 12 CO 0.00 0.00 0.00 -1.10 -2.14 0.00 0.00 176.83 173.59 3br8 s GLN 13 N -0.67 1.12 -1.36 7.34 -0.21 -1.26 -4.64 119.66 119.97 3br8 s GLN 13 Ca 0.03 -1.23 0.00 0.00 0.02 0.00 0.00 55.36 54.18 3br8 s GLN 13 Cb 0.03 -1.22 0.00 0.00 1.00 0.00 0.00 33.01 32.82 3br8 s GLN 13 CO 0.00 0.26 0.00 0.41 -2.12 0.00 0.00 175.29 173.85 3br8 n GLY 14 N 0.75 0.69 0.40 3.09 0.00 -1.26 -4.89 105.19 103.96 3br8 n GLY 14 Ca -0.17 -0.33 0.04 0.00 0.00 0.00 0.00 46.02 45.56 3br8 n GLY 14 CO 0.00 0.00 0.00 3.33 0.00 0.00 0.00 173.32 176.65 3br8 n VAL 15 N -3.25 0.81 -2.18 1.61 0.24 -1.26 -4.99 118.33 109.30 3br8 n VAL 15 Ca -0.15 -1.05 -0.16 0.00 -2.04 0.00 0.00 64.34 60.94 3br8 n VAL 15 Cb 0.54 0.22 -0.02 0.00 -1.47 0.00 0.00 33.84 33.11 3br8 n VAL 15 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 3br8 n GLY 16 N -0.57 -0.02 0.24 7.63 0.00 -1.26 -4.32 105.19 106.89 3br8 n GLY 16 Ca 0.07 -0.23 -0.16 0.00 0.00 0.00 0.00 46.02 45.71 3br8 n GLY 16 CO 0.00 0.00 0.00 -2.75 0.00 0.00 0.00 173.32 170.57 3br8 h PHE 17 N 0.00 1.07 -0.43 1.61 3.04 -1.93 -2.15 116.94 118.15 3br8 h PHE 17 Ca -0.37 -0.41 -0.01 0.00 3.98 0.00 0.00 57.97 61.15 3br8 h PHE 17 Cb 1.25 -0.19 -0.02 0.00 2.56 0.00 0.00 35.95 39.55 3br8 h PHE 17 CO 0.43 1.24 0.22 0.00 -2.02 0.00 0.00 178.31 178.17 3br8 h ARG 18 N 0.60 0.62 -0.38 1.11 3.08 -1.91 -0.17 114.38 117.32 3br8 h ARG 18 Ca -0.01 -0.09 0.04 0.00 0.07 0.00 0.00 59.98 60.00 3br8 h ARG 18 Cb 1.22 -0.11 -0.04 0.00 0.08 0.00 0.00 29.97 31.12 3br8 h ARG 18 CO 0.13 0.52 0.14 -0.92 -1.07 0.00 0.00 179.97 178.77 3br8 h TYR 19 N 0.56 0.25 -0.22 3.04 3.20 -1.97 -0.93 116.97 120.90 3br8 h TYR 19 Ca 0.15 0.02 0.01 0.00 3.14 0.00 0.00 58.73 62.05 3br8 h TYR 19 Cb 0.10 -0.06 -0.02 0.00 1.54 0.00 0.00 36.73 38.29 3br8 h TYR 19 CO -0.01 0.10 0.11 0.35 -1.64 0.00 0.00 178.16 177.07 3br8 h PHE 20 N 0.30 0.20 -0.75 -3.82 3.57 -0.98 -0.86 116.94 114.60 3br8 h PHE 20 Ca 0.17 0.01 -0.00 0.00 3.53 0.00 0.00 57.97 61.68 3br8 h PHE 20 Cb 0.15 -0.06 -0.04 0.00 2.79 0.00 0.00 35.95 38.79 3br8 h PHE 20 CO -0.14 0.11 0.45 0.28 -2.23 0.00 0.00 178.31 176.79 3br8 h VAL 21 N 0.23 1.21 -0.69 1.41 2.07 -0.85 -1.53 116.25 118.10 3br8 h VAL 21 Ca 0.09 -0.46 -0.03 0.00 0.82 0.00 0.00 66.70 67.12 3br8 h VAL 21 Cb 0.02 0.16 -0.03 0.00 -1.52 0.00 0.00 31.29 29.93 3br8 h VAL 21 CO -0.06 0.22 0.31 -0.61 0.02 0.00 0.00 177.57 177.45 3br8 h GLN 22 N 1.02 1.01 -0.73 1.57 4.15 -0.81 0.68 115.11 122.00 3br8 h GLN 22 Ca 0.27 -0.16 -0.04 0.00 0.77 0.00 0.00 58.65 59.48 3br8 h GLN 22 Cb -0.04 -0.17 -0.03 0.00 0.21 0.00 0.00 27.48 27.44 3br8 h GLN 22 CO -0.05 0.81 0.29 0.52 -1.93 0.00 0.00 178.83 178.47 3br8 h MET 23 N 0.97 1.10 -0.39 1.69 2.86 -0.83 -0.04 114.93 120.28 3br8 h MET 23 Ca 0.23 -0.20 -0.07 0.00 -2.06 0.00 0.00 59.70 57.61 3br8 h MET 23 Cb 0.15 -0.18 -0.01 0.00 0.06 0.00 0.00 31.60 31.62 3br8 h MET 23 CO -0.03 0.90 -0.01 0.93 1.06 0.00 0.00 176.91 179.77 3br8 h GLU 24 N 1.05 0.70 -0.51 1.72 4.39 -0.95 -0.73 114.58 120.25 3br8 h GLU 24 Ca 0.24 -0.23 -0.02 0.00 0.34 0.00 0.00 59.36 59.69 3br8 h GLU 24 Cb 0.22 -0.06 -0.02 0.00 -0.10 0.00 0.00 28.75 28.78 3br8 h GLU 24 CO -0.02 0.80 0.23 0.00 -1.16 0.00 0.00 179.01 178.86 3br8 h ALA 25 N 0.88 0.66 -0.41 3.43 0.00 -0.65 -1.26 119.26 121.91 3br8 h ALA 25 Ca 0.11 -0.14 -0.05 0.00 0.00 0.00 0.00 54.91 54.83 3br8 h ALA 25 Cb 0.49 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 18.06 3br8 h ALA 25 CO 0.02 0.25 0.05 -0.44 0.00 0.00 0.00 179.25 179.13 3br8 h ASP 26 N 0.68 0.67 -0.73 0.00 3.32 -0.94 0.76 116.42 120.18 3br8 h ASP 26 Ca 0.17 -0.27 0.12 0.00 0.02 0.00 0.00 57.03 57.07 3br8 h ASP 26 Cb 0.15 -0.18 -0.09 0.00 0.22 0.00 0.00 39.33 39.44 3br8 h ASP 26 CO -0.02 0.78 0.32 0.50 -1.72 0.00 0.00 179.24 179.10 3br8 h LYS 27 N 0.55 0.48 -0.33 3.56 3.64 -0.98 -1.56 116.57 121.93 3br8 h LYS 27 Ca 0.12 -0.03 0.00 0.00 -1.27 0.00 0.00 60.65 59.47 3br8 h LYS 27 Cb 0.41 -0.11 0.00 0.00 -0.41 0.00 0.00 32.23 32.12 3br8 h LYS 27 CO 0.01 0.32 0.00 0.54 -2.27 0.00 0.00 179.45 178.05 3br8 n ARG 28 N -4.95 1.86 -3.80 1.90 1.74 -0.49 -4.93 116.66 107.99 3br8 n ARG 28 Ca 0.13 -1.33 -0.27 0.00 -0.77 0.00 0.00 57.85 55.61 3br8 n ARG 28 Cb 0.36 -1.33 0.04 0.00 -1.02 0.00 0.00 32.46 30.51 3br8 n ARG 28 CO 0.00 0.00 0.00 1.63 -1.52 0.00 0.00 177.63 177.74 3br8 n LYS 29 N 0.57 -5.99 -3.77 5.56 5.02 -0.13 -4.87 118.16 114.55 3br8 n LYS 29 Ca 0.14 0.66 -0.33 0.00 -2.02 0.00 0.00 58.31 56.76 3br8 n LYS 29 Cb 0.33 -5.54 -0.05 0.00 -0.02 0.00 0.00 35.03 29.76 3br8 n LYS 29 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 3br8 s LEU 30 N -7.17 4.35 0.15 -0.35 1.43 0.07 -4.86 118.68 112.30 3br8 s LEU 30 Ca 0.52 0.51 0.07 0.00 -1.03 0.00 0.00 54.13 54.20 3br8 s LEU 30 Cb -0.25 -2.85 -0.04 0.00 0.03 0.00 0.00 46.19 43.08 3br8 s LEU 30 CO 0.80 0.20 -0.00 0.00 0.23 0.00 0.00 176.35 177.58 3br8 s ALA 31 N -1.41 3.22 0.00 4.21 0.00 -0.61 -4.34 121.76 122.84 3br8 s ALA 31 Ca 0.31 -1.29 0.00 0.00 0.00 0.00 0.00 51.96 50.98 3br8 s ALA 31 Cb -0.13 -1.05 0.00 0.00 0.00 0.00 0.00 23.12 21.94 3br8 s ALA 31 CO 0.20 0.55 0.00 0.41 0.00 0.00 0.00 175.76 176.91 3br8 n GLY 32 N 0.09 0.47 3.68 0.00 0.00 -0.42 -0.42 105.19 108.59 3br8 n GLY 32 Ca -0.10 -1.30 -0.09 0.00 0.00 0.00 0.00 46.02 44.53 3br8 n GLY 32 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 173.32 173.98 3br8 s TRP 33 N -4.00 -0.33 0.01 1.61 -2.14 -0.32 -1.82 118.94 111.95 3br8 s TRP 33 Ca 0.00 -0.02 0.04 0.00 2.66 0.00 0.00 56.10 58.78 3br8 s TRP 33 Cb 0.00 0.65 -0.01 0.00 -3.10 0.00 0.00 33.47 31.00 3br8 s TRP 33 CO 0.00 -1.06 -0.12 0.54 -2.66 0.00 0.00 176.95 173.65 3br8 s VAL 34 N -3.81 0.97 -0.18 -0.66 0.11 -0.47 -0.95 120.40 115.41 3br8 s VAL 34 Ca 0.07 -0.71 -0.13 0.00 -2.93 0.00 0.00 61.98 58.28 3br8 s VAL 34 Cb -0.04 -0.85 0.05 0.00 -1.53 0.00 0.00 36.38 34.02 3br8 s VAL 34 CO -0.01 0.13 0.45 -0.75 -3.33 0.00 0.00 175.10 171.59 3br8 s LYS 35 N -0.66 0.49 0.10 1.54 2.20 -0.44 -1.56 119.74 121.41 3br8 s LYS 35 Ca 0.03 0.74 -0.30 0.00 -0.36 0.00 0.00 55.97 56.07 3br8 s LYS 35 Cb -0.06 0.13 -0.06 0.00 -1.51 0.00 0.00 37.83 36.34 3br8 s LYS 35 CO 0.00 -0.11 1.09 -0.80 -0.36 0.00 0.00 175.35 175.17 3br8 s ASN 36 N 0.81 7.26 0.25 1.43 0.01 -1.26 -1.18 114.94 122.25 3br8 s ASN 36 Ca -0.05 1.95 -0.07 0.00 -0.71 0.00 0.00 52.86 53.98 3br8 s ASN 36 Cb -0.05 -2.59 -0.06 0.00 0.41 0.00 0.00 41.25 38.95 3br8 s ASN 36 CO -0.06 -0.28 0.54 -0.13 -1.51 0.00 0.00 177.10 175.65 3br8 s ARG 37 N 0.34 3.72 0.00 -0.60 1.81 0.00 -4.95 118.95 119.28 3br8 s ARG 37 Ca 0.52 0.14 0.23 0.00 -1.72 0.00 0.00 55.73 54.91 3br8 s ARG 37 Cb -0.27 -2.66 1.35 0.00 -0.45 0.00 0.00 34.95 32.92 3br8 s ARG 37 CO 0.31 0.29 1.74 -0.40 -0.68 0.00 0.00 175.30 176.56 3br8 n ASP 38 N -0.42 0.00 -1.29 0.23 5.68 -1.26 -2.23 116.55 117.26 3br8 n ASP 38 Ca -0.01 -0.66 0.11 0.00 -0.50 0.00 0.00 54.79 53.73 3br8 n ASP 38 Cb 0.53 -0.02 0.31 0.00 -1.14 0.00 0.00 41.12 40.79 3br8 n ASP 38 CO 0.00 0.00 0.00 -0.90 -1.33 0.00 0.00 177.20 174.97 3br8 n ASP 39 N -1.02 3.93 0.00 -1.12 3.85 -1.26 -4.96 116.55 115.96 3br8 n ASP 39 Ca 0.17 -2.06 0.00 0.00 -0.71 0.00 0.00 54.79 52.19 3br8 n ASP 39 Cb 0.09 -0.47 0.00 0.00 -1.35 0.00 0.00 41.12 39.39 3br8 n ASP 39 CO 0.00 0.00 0.00 0.61 -1.01 0.00 0.00 177.20 176.80 3br8 n GLY 40 N 1.44 2.53 3.90 6.12 0.00 -0.95 -5.06 105.19 113.18 3br8 n GLY 40 Ca 0.23 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.97 3br8 n GLY 40 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3br8 s ARG 41 N -0.93 2.73 -0.11 1.61 0.52 -1.26 -4.51 118.95 117.01 3br8 s ARG 41 Ca 0.00 0.19 0.03 0.00 -0.52 0.00 0.00 55.73 55.42 3br8 s ARG 41 Cb 0.00 -2.12 0.01 0.00 0.52 0.00 0.00 34.95 33.35 3br8 s ARG 41 CO 0.00 -0.98 -0.21 0.08 0.02 0.00 0.00 175.30 174.21 3br8 s VAL 42 N -3.23 1.86 -0.13 3.52 1.01 -0.45 -0.82 120.40 122.17 3br8 s VAL 42 Ca 0.57 -0.88 -0.07 0.00 0.00 0.00 0.00 61.98 61.60 3br8 s VAL 42 Cb -0.11 -1.64 -0.04 0.00 0.00 0.00 0.00 36.38 34.59 3br8 s VAL 42 CO 0.48 0.51 0.14 -1.83 0.00 0.00 0.00 175.10 174.40 3br8 s GLU 43 N 0.63 3.51 -0.06 2.72 -1.05 -0.33 -0.81 118.70 123.31 3br8 s GLU 43 Ca -0.13 -0.14 -0.01 0.00 -0.15 0.00 0.00 54.97 54.55 3br8 s GLU 43 Cb -0.16 -3.21 0.03 0.00 -0.44 0.00 0.00 34.13 30.34 3br8 s GLU 43 CO 0.03 0.73 -0.01 0.42 0.95 0.00 0.00 175.26 177.38 3br8 s ILE 44 N -0.90 0.43 -0.22 1.83 1.01 0.30 -1.32 121.20 122.33 3br8 s ILE 44 Ca 0.14 0.05 -0.06 0.00 0.00 0.00 0.00 60.65 60.78 3br8 s ILE 44 Cb -0.12 -0.55 -0.03 0.00 0.01 0.00 0.00 42.46 41.78 3br8 s ILE 44 CO 0.03 0.25 0.03 -0.22 0.00 0.00 0.00 174.94 175.03 3br8 s LEU 45 N 1.66 3.34 -0.02 2.97 1.98 -0.13 -0.48 118.68 128.00 3br8 s LEU 45 Ca 0.00 -0.20 0.02 0.00 -2.89 0.00 0.00 54.13 51.06 3br8 s LEU 45 Cb -0.13 -1.86 0.01 0.00 0.66 0.00 0.00 46.19 44.87 3br8 s LEU 45 CO -0.04 0.03 -0.05 0.00 -1.89 0.00 0.00 176.35 174.40 3br8 s ALA 46 N 1.21 0.59 -0.03 5.97 0.00 -0.46 -1.18 121.76 127.86 3br8 s ALA 46 Ca 0.04 -0.15 0.03 0.00 0.00 0.00 0.00 51.96 51.88 3br8 s ALA 46 Cb -0.14 -0.27 -0.00 0.00 0.00 0.00 0.00 23.12 22.71 3br8 s ALA 46 CO 0.02 0.06 -0.13 -2.00 0.00 0.00 0.00 175.76 173.72 3br8 s GLU 47 N 0.37 1.30 0.00 0.00 2.12 0.44 -0.25 118.70 122.69 3br8 s GLU 47 Ca -0.05 -0.45 0.00 0.00 0.36 0.00 0.00 54.97 54.83 3br8 s GLU 47 Cb -0.08 -1.18 0.00 0.00 0.26 0.00 0.00 34.13 33.12 3br8 s GLU 47 CO -0.00 0.19 0.00 0.41 -0.54 0.00 0.00 175.26 175.32 3br8 n GLY 48 N 3.14 -1.29 3.76 -1.50 0.00 -0.84 -1.57 105.19 106.90 3br8 n GLY 48 Ca -0.17 -1.08 -0.35 0.00 0.00 0.00 0.00 46.02 44.42 3br8 n GLY 48 CO 0.00 0.00 0.00 -4.14 0.00 0.00 0.00 173.32 169.18 3br8 s PRO 49 N -1.34 2.91 0.28 1.61 0.02 -1.26 -2.50 135.00 134.72 3br8 s PRO 49 Ca 0.00 1.63 -0.02 0.00 0.02 0.00 0.00 61.00 62.63 3br8 s PRO 49 Cb 0.00 -1.94 0.42 0.00 0.02 0.00 0.00 34.50 33.00 3br8 s PRO 49 CO 0.00 -1.21 1.93 0.93 -0.33 0.00 0.00 177.00 178.33 3br8 h GLU 50 N 0.56 1.13 -0.65 5.54 3.07 -1.95 -0.94 114.58 121.34 3br8 h GLU 50 Ca -0.49 -0.07 -0.06 0.00 -0.50 0.00 0.00 59.36 58.25 3br8 h GLU 50 Cb 1.27 -0.25 -0.03 0.00 -0.84 0.00 0.00 28.75 28.90 3br8 h GLU 50 CO 0.55 0.75 0.19 -2.95 -1.40 0.00 0.00 179.01 176.14 3br8 h ASN 51 N 1.16 0.96 -0.40 1.42 7.08 -2.00 -0.32 115.58 123.48 3br8 h ASN 51 Ca 0.36 -0.22 -0.03 0.00 -3.08 0.00 0.00 56.30 53.33 3br8 h ASN 51 Cb -0.01 -0.25 -0.02 0.00 -2.08 0.00 0.00 38.32 35.96 3br8 h ASN 51 CO -0.10 0.92 0.12 0.00 -2.08 0.00 0.00 177.43 176.29 3br8 h ALA 52 N 1.07 0.52 -0.35 4.14 0.00 -1.80 -2.16 119.26 120.69 3br8 h ALA 52 Ca 0.21 -0.17 -0.04 0.00 0.00 0.00 0.00 54.91 54.90 3br8 h ALA 52 Cb 0.32 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 17.94 3br8 h ALA 52 CO -0.00 0.17 0.05 -0.07 0.00 0.00 0.00 179.25 179.40 3br8 h LEU 53 N 0.50 0.57 -0.22 0.00 3.38 -0.96 0.39 115.31 118.96 3br8 h LEU 53 Ca 0.13 -0.27 -0.02 0.00 0.09 0.00 0.00 57.88 57.81 3br8 h LEU 53 Cb 0.26 -0.15 -0.01 0.00 0.09 0.00 0.00 40.66 40.85 3br8 h LEU 53 CO -0.00 0.69 0.07 -0.61 0.09 0.00 0.00 178.44 178.68 3br8 h GLN 54 N 0.42 0.35 -0.31 1.13 4.15 -1.06 -1.78 115.11 118.01 3br8 h GLN 54 Ca 0.11 -0.07 -0.07 0.00 0.77 0.00 0.00 58.65 59.38 3br8 h GLN 54 Cb 0.37 -0.05 -0.02 0.00 0.21 0.00 0.00 27.48 27.99 3br8 h GLN 54 CO 0.01 0.43 -0.10 0.66 -1.93 0.00 0.00 178.83 177.90 3br8 h SER 55 N 0.19 0.49 -0.39 -0.69 4.64 -1.37 -2.82 113.55 113.60 3br8 h SER 55 Ca 0.07 -0.12 0.02 0.00 -0.47 0.00 0.00 61.79 61.29 3br8 h SER 55 Cb 0.23 -0.13 -0.03 0.00 -0.31 0.00 0.00 62.40 62.16 3br8 h SER 55 CO -0.00 0.64 0.22 0.15 -0.87 0.00 0.00 176.83 176.96 3br8 h PHE 56 N 0.48 0.41 -0.74 4.77 3.57 -0.68 -1.60 116.94 123.15 3br8 h PHE 56 Ca 0.09 0.01 0.07 0.00 3.53 0.00 0.00 57.97 61.67 3br8 h PHE 56 Cb 0.47 -0.13 -0.06 0.00 2.79 0.00 0.00 35.95 39.02 3br8 h PHE 56 CO 0.02 0.23 0.43 0.28 -2.23 0.00 0.00 178.31 177.03 3br8 h VAL 57 N 0.45 0.97 -0.69 1.41 2.07 -1.09 0.38 116.25 119.75 3br8 h VAL 57 Ca 0.16 -0.26 -0.07 0.00 0.82 0.00 0.00 66.70 67.34 3br8 h VAL 57 Cb 0.03 0.13 -0.03 0.00 -1.52 0.00 0.00 31.29 29.91 3br8 h VAL 57 CO -0.09 0.14 0.14 -0.33 0.02 0.00 0.00 177.57 177.45 3br8 h GLU 58 N 0.77 1.12 -0.58 1.57 4.39 -1.29 -2.64 114.58 117.92 3br8 h GLU 58 Ca 0.34 -0.28 -0.05 0.00 0.34 0.00 0.00 59.36 59.70 3br8 h GLU 58 Cb 0.22 -0.14 -0.02 0.00 -0.10 0.00 0.00 28.75 28.70 3br8 h GLU 58 CO -0.19 1.01 0.18 0.00 -1.16 0.00 0.00 179.01 178.84 3br8 h ALA 59 N 1.08 0.77 -0.94 3.43 0.00 -0.61 -2.85 119.26 120.13 3br8 h ALA 59 Ca 0.21 -0.20 0.07 0.00 0.00 0.00 0.00 54.91 54.99 3br8 h ALA 59 Cb 0.41 -0.23 -0.07 0.00 0.00 0.00 0.00 17.79 17.91 3br8 h ALA 59 CO 0.01 0.44 0.60 0.28 0.00 0.00 0.00 179.25 180.58 3br8 h VAL 60 N 0.83 1.06 -0.52 0.00 2.07 -0.75 -1.34 116.25 117.60 3br8 h VAL 60 Ca 0.19 -0.37 0.08 0.00 0.82 0.00 0.00 66.70 67.41 3br8 h VAL 60 Cb 0.30 -0.12 -0.03 0.00 -1.52 0.00 0.00 31.29 29.92 3br8 h VAL 60 CO -0.00 0.20 0.35 0.11 0.02 0.00 0.00 177.57 178.24 3br8 h LYS 61 N 1.08 0.37 0.00 1.57 1.57 -1.23 -1.33 116.57 118.60 3br8 h LYS 61 Ca 0.41 -0.02 -0.10 0.00 -1.87 0.00 0.00 60.65 59.07 3br8 h LYS 61 Cb 0.19 -0.08 -0.01 0.00 0.08 0.00 0.00 32.23 32.40 3br8 h LYS 61 CO -0.18 0.25 -0.46 -0.91 -0.57 0.00 0.00 179.45 177.58 3br8 h ASN 62 N 0.39 0.00 -3.49 0.86 2.35 -1.23 -3.41 115.58 111.04 3br8 h ASN 62 Ca 0.23 0.00 0.07 0.00 -0.55 0.00 0.00 56.30 56.06 3br8 h ASN 62 Cb 0.41 0.00 -0.02 0.00 0.05 0.00 0.00 38.32 38.77 3br8 h ASN 62 CO -0.06 0.46 -0.10 0.61 -1.65 0.00 0.00 177.43 176.70 3br8 n GLY 63 N -0.12 -1.99 3.98 2.83 0.00 -0.51 -4.94 105.19 104.45 3br8 n GLY 63 Ca -0.01 -1.37 -0.20 0.00 0.00 0.00 0.00 46.02 44.44 3br8 n GLY 63 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 3br8 s SER 64 N -3.77 5.64 0.25 1.61 1.04 -1.26 -5.01 113.70 112.19 3br8 s SER 64 Ca 0.00 -0.08 -0.31 0.00 0.48 0.00 0.00 55.95 56.04 3br8 s SER 64 Cb 0.00 -1.05 -0.13 0.00 0.10 0.00 0.00 66.02 64.94 3br8 s SER 64 CO 0.00 -0.80 1.38 -2.65 0.98 0.00 0.00 173.24 172.15 3br8 n PRO 65 N -2.02 1.99 -0.43 4.02 -0.02 -1.26 -1.77 135.00 135.52 3br8 n PRO 65 Ca 0.05 0.71 0.00 0.00 -2.02 0.00 0.00 63.50 62.24 3br8 n PRO 65 Cb 0.59 -2.35 0.00 0.00 -0.02 0.00 0.00 33.50 31.72 3br8 n PRO 65 CO 0.00 0.00 0.00 1.19 1.98 0.00 0.00 175.50 178.67 3br8 n PHE 66 N 1.72 0.00 -2.14 6.00 3.01 -1.26 -4.76 117.46 120.03 3br8 n PHE 66 Ca 0.11 0.00 -0.32 0.00 1.01 0.00 0.00 57.45 58.25 3br8 n PHE 66 Cb 0.32 -0.40 -0.01 0.00 -0.01 0.00 0.00 39.48 39.38 3br8 n PHE 66 CO 0.00 0.00 0.00 -1.54 1.01 0.00 0.00 176.76 176.23 3br8 s SER 67 N -3.01 6.21 -0.14 4.37 1.04 -0.73 -4.97 113.70 116.47 3br8 s SER 67 Ca 0.00 1.62 -0.04 0.00 0.48 0.00 0.00 55.95 58.01 3br8 s SER 67 Cb 0.00 -2.51 0.05 0.00 0.10 0.00 0.00 66.02 63.66 3br8 s SER 67 CO 0.00 -0.88 0.07 -0.75 0.98 0.00 0.00 173.24 172.66 3br8 s LYS 68 N -4.34 0.19 -0.31 4.02 2.20 -0.41 -4.86 119.74 116.23 3br8 s LYS 68 Ca 0.60 -0.04 -0.27 0.00 -0.36 0.00 0.00 55.97 55.90 3br8 s LYS 68 Cb -0.12 -1.56 0.01 0.00 -1.51 0.00 0.00 37.83 34.65 3br8 s LYS 68 CO 0.39 -0.57 0.97 0.08 -0.36 0.00 0.00 175.35 175.85 3br8 s VAL 69 N 2.08 4.62 -0.08 4.02 1.01 -1.26 -0.86 120.40 129.93 3br8 s VAL 69 Ca 0.02 1.53 0.19 0.00 0.00 0.00 0.00 61.98 63.72 3br8 s VAL 69 Cb -0.15 -4.31 -0.28 0.00 0.00 0.00 0.00 36.38 31.64 3br8 s VAL 69 CO -0.07 -0.39 0.30 0.35 0.00 0.00 0.00 175.10 175.29 3br8 n THR 70 N 5.73 0.46 -3.74 3.92 -2.24 0.27 -4.98 114.28 113.70 3br8 n THR 70 Ca 0.09 -0.57 -0.13 0.00 -2.27 0.00 0.00 64.05 61.16 3br8 n THR 70 Cb 0.47 -0.15 -0.09 0.00 -2.10 0.00 0.00 70.33 68.45 3br8 n THR 70 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 3br8 s ASP 71 N -4.63 -0.34 -0.08 3.42 -1.08 -1.09 -4.99 116.67 107.88 3br8 s ASP 71 Ca -0.08 0.52 -0.01 0.00 -0.52 0.00 0.00 52.55 52.47 3br8 s ASP 71 Cb 0.10 0.60 0.03 0.00 -1.46 0.00 0.00 42.92 42.19 3br8 s ASP 71 CO 0.80 -0.27 -0.04 -0.63 0.52 0.00 0.00 175.17 175.55 3br8 s ILE 72 N -0.42 0.66 -0.09 4.11 1.01 -1.26 -1.11 121.20 124.10 3br8 s ILE 72 Ca -0.05 -0.07 -0.02 0.00 0.00 0.00 0.00 60.65 60.50 3br8 s ILE 72 Cb -0.03 -0.75 -0.03 0.00 0.01 0.00 0.00 42.46 41.66 3br8 s ILE 72 CO 0.02 0.30 0.00 -0.94 0.00 0.00 0.00 174.94 174.33 3br8 s SER 73 N 1.73 5.25 -0.05 3.58 1.04 -0.39 -4.97 113.70 119.89 3br8 s SER 73 Ca 0.03 0.14 0.01 0.00 0.48 0.00 0.00 55.95 56.62 3br8 s SER 73 Cb -0.13 -1.50 0.02 0.00 0.10 0.00 0.00 66.02 64.51 3br8 s SER 73 CO -0.06 0.37 -0.07 -0.69 0.98 0.00 0.00 173.24 173.78 3br8 s VAL 74 N -0.84 0.70 0.15 5.02 1.01 -1.26 -1.16 120.40 124.03 3br8 s VAL 74 Ca 0.13 -0.23 0.10 0.00 0.00 0.00 0.00 61.98 61.98 3br8 s VAL 74 Cb -0.11 -0.69 -0.04 0.00 0.00 0.00 0.00 36.38 35.53 3br8 s VAL 74 CO 0.02 0.26 -0.22 0.42 0.00 0.00 0.00 175.10 175.58 3br8 s THR 75 N 0.81 2.02 0.14 3.92 -4.23 -0.37 -4.98 115.64 112.95 3br8 s THR 75 Ca -0.13 -1.84 0.06 0.00 -1.18 0.00 0.00 61.69 58.61 3br8 s THR 75 Cb -0.15 -1.88 -0.04 0.00 1.34 0.00 0.00 72.50 71.77 3br8 s THR 75 CO 0.01 -0.13 -0.14 -1.83 -0.54 0.00 0.00 174.62 171.99 3br8 s GLU 76 N -2.43 1.10 -0.06 3.99 -1.05 -1.26 -0.56 118.70 118.42 3br8 s GLU 76 Ca 0.15 -1.33 -0.12 0.00 -0.15 0.00 0.00 54.97 53.51 3br8 s GLU 76 Cb -0.08 -0.94 0.02 0.00 -0.44 0.00 0.00 34.13 32.69 3br8 s GLU 76 CO 0.07 0.17 0.30 0.45 0.95 0.00 0.00 175.26 177.20 3br8 s SER 77 N -2.69 -0.24 0.06 0.83 0.15 -0.45 -5.01 113.70 106.35 3br8 s SER 77 Ca 0.13 0.33 0.27 0.00 0.70 0.00 0.00 55.95 57.37 3br8 s SER 77 Cb -0.03 0.46 0.97 0.00 -1.71 0.00 0.00 66.02 65.71 3br8 s SER 77 CO 0.04 -0.28 1.78 0.54 1.20 0.00 0.00 173.24 176.52 3br8 n ARG 78 N 2.09 0.09 -2.83 5.44 3.00 -1.26 -0.64 116.66 122.55 3br8 n ARG 78 Ca -0.17 0.06 -0.43 0.00 -0.01 0.00 0.00 57.85 57.30 3br8 n ARG 78 Cb 0.57 -1.59 -0.04 0.00 0.00 0.00 0.00 32.46 31.39 3br8 n ARG 78 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.63 178.08 3br8 s SER 79 N -3.49 6.29 -0.05 0.55 0.15 -1.26 -4.53 113.70 111.36 3br8 s SER 79 Ca 0.12 -0.51 -0.10 0.00 0.70 0.00 0.00 55.95 56.16 3br8 s SER 79 Cb 0.17 -2.44 -0.05 0.00 -1.71 0.00 0.00 66.02 61.99 3br8 s SER 79 CO 0.58 -1.31 0.27 -0.76 1.20 0.00 0.00 173.24 173.22 3br8 s LEU 80 N 4.07 4.42 0.00 3.45 1.02 -1.26 -4.78 118.68 125.60 3br8 s LEU 80 Ca 0.29 0.69 0.31 0.00 0.02 0.00 0.00 54.13 55.43 3br8 s LEU 80 Cb -0.13 -2.37 1.66 0.00 0.02 0.00 0.00 46.19 45.36 3br8 s LEU 80 CO 0.17 0.35 2.11 -1.84 0.02 0.00 0.00 176.35 177.16 3br8 n GLU 81 N 1.79 0.72 -1.98 1.70 0.00 -1.26 -4.90 120.64 116.71 3br8 n GLU 81 Ca -0.16 -0.04 -0.05 0.00 0.00 0.00 0.00 57.16 56.91 3br8 n GLU 81 Cb 0.54 -1.50 -0.00 0.00 0.00 0.00 0.00 31.44 30.47 3br8 n GLU 81 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.13 177.54 3br8 n GLY 82 N 1.16 0.24 3.70 -1.84 0.00 -1.26 -4.99 105.19 102.20 3br8 n GLY 82 Ca 0.19 -0.70 -0.41 0.00 0.00 0.00 0.00 46.02 45.09 3br8 n GLY 82 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 3br8 n HIS 83 N -3.87 2.16 -4.37 1.61 8.25 -1.26 -5.02 115.22 112.71 3br8 n HIS 83 Ca -0.06 0.50 -0.30 0.00 -0.26 0.00 0.00 57.72 57.60 3br8 n HIS 83 Cb 0.50 -2.38 -0.11 0.00 1.12 0.00 0.00 29.99 29.11 3br8 n HIS 83 CO 0.00 0.00 0.00 -1.01 0.64 0.00 0.00 176.34 175.97 3br8 s HIS 84 N -1.20 2.58 0.31 4.41 3.76 -1.26 -4.77 115.29 119.13 3br8 s HIS 84 Ca 0.61 -0.24 0.00 0.00 -0.15 0.00 0.00 55.06 55.28 3br8 s HIS 84 Cb -0.51 -1.39 0.00 0.00 1.11 0.00 0.00 32.58 31.79 3br8 s HIS 84 CO 0.58 0.36 0.00 0.54 -0.85 0.00 0.00 174.74 175.37 3br8 n ARG 85 N 0.96 -1.74 -4.02 1.40 3.00 -1.26 -4.67 116.66 110.34 3br8 n ARG 85 Ca -0.15 1.41 -0.30 0.00 -0.01 0.00 0.00 57.85 58.79 3br8 n ARG 85 Cb 0.52 -1.96 -0.16 0.00 0.00 0.00 0.00 32.46 30.86 3br8 n ARG 85 CO 0.00 0.00 0.00 0.12 0.00 0.00 0.00 177.63 177.75 3br8 s PHE 86 N -3.85 2.33 0.09 -1.55 5.36 -1.26 -1.30 117.98 117.80 3br8 s PHE 86 Ca 0.00 -1.43 0.07 0.00 -0.96 0.00 0.00 56.93 54.62 3br8 s PHE 86 Cb 0.00 -1.64 -0.04 0.00 -0.34 0.00 0.00 43.02 41.00 3br8 s PHE 86 CO 0.00 -0.71 -0.14 -1.12 -1.46 0.00 0.00 175.22 171.79 3br8 s SER 87 N 1.43 4.13 -0.29 6.13 0.01 -0.76 -4.96 113.70 119.39 3br8 s SER 87 Ca 0.02 -0.43 -0.24 0.00 1.31 0.00 0.00 55.95 56.61 3br8 s SER 87 Cb -0.14 -0.72 -0.00 0.00 0.21 0.00 0.00 66.02 65.37 3br8 s SER 87 CO -0.10 0.20 0.81 -0.63 0.41 0.00 0.00 173.24 173.93 3br8 s ILE 88 N -1.11 4.79 0.23 1.44 1.01 -1.26 -1.37 121.20 124.93 3br8 s ILE 88 Ca 0.18 1.30 0.11 0.00 0.00 0.00 0.00 60.65 62.24 3br8 s ILE 88 Cb -0.11 -4.15 -0.05 0.00 0.01 0.00 0.00 42.46 38.17 3br8 s ILE 88 CO 0.10 -0.22 -0.17 -0.69 0.00 0.00 0.00 174.94 173.96 3br8 s VAL 89 N 2.96 2.67 0.00 2.92 1.01 -0.60 -4.97 120.40 124.39 3br8 s VAL 89 Ca 0.33 -2.08 0.00 0.00 0.00 0.00 0.00 61.98 60.23 3br8 s VAL 89 Cb -0.14 -2.35 0.00 0.00 0.00 0.00 0.00 36.38 33.89 3br8 s VAL 89 CO 0.11 -0.24 0.34 -1.22 0.00 0.00 0.00 175.10 174.09